2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid

C11H12BrNO4 — CID 167734862

IUPAC2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid
SMILESCC(=O)NCc1cc(Br)cc(OCC(=O)O)c1
InChIInChI=1S/C11H12BrNO4/c1-7(14)13-5-8-2-9(12)4-10(3-8)17-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyADEXPAJCHQDRQG-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.55
Rot. Bonds5

About 2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid

2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid (PubChem CID 167734862) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid
PubChem CID167734862
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid
SMILESCC(=O)NCc1cc(Br)cc(OCC(=O)O)c1
InChIInChI=1S/C11H12BrNO4/c1-7(14)13-5-8-2-9(12)4-10(3-8)17-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16)
InChIKeyADEXPAJCHQDRQG-UHFFFAOYSA-N
XLogP1.55
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-bromo-5-[(prop-2-enoxycarbonylamino)methyl]phenoxy]acetic acid
CID 167732051
2-[3-bromo-5-(phenylmethoxycarbonylaminomethyl)phenoxy]acetic acid
CID 167739160
2-[3-bromo-5-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]phenoxy]acetic acid
CID 167725344
2-(3-bromo-5-fluorophenoxy)acetic acid
CID 81321991
N-[[3,5-bis(acetamidomethyl)phenyl]methyl]acetamide
CID 70538979
2-[3-bromo-5-(trifluoromethyl)phenoxy]acetic acid
CID 154733834
2-[3-[[3-[[3,5-bis(carboxymethoxy)phenyl]methoxy]-5-[[(2,2,2-trifluoroacetyl)amino]methyl]phenoxy]methyl]-5-(carboxymethoxy)phenoxy]acetic acid
CID 88543880
2-[3-[(2-acetamidopropanoylamino)methyl]phenoxy]acetic acid
CID 119246914
2-acetamido-N-[2-[(3-bromo-5-fluorophenyl)methylamino]-2-oxoethyl]acetamide
CID 51124080
4-(3-bromo-5-fluorophenoxy)-3-oxobutanoic acid
CID 166063563
N-[(3-bromo-5-methoxyphenyl)methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 138024366
2-[2-[(3-bromophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 7357757

Frequently Asked Questions

What is the IUPAC name of 2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid?
The IUPAC name of 2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid (CID 167734862) is 2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid.
What is the SMILES notation for 2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid?
The canonical SMILES for 2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid is CC(=O)NCc1cc(Br)cc(OCC(=O)O)c1.
What is the InChIKey of 2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid?
The InChIKey is ADEXPAJCHQDRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c1-7(14)13-5-8-2-9(12)4-10(3-8)17-6-11(15)16/h2-4H,5-6H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid?
2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid has a molecular weight of 302.12 g/mol, XLogP of 1.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(acetamidomethyl)-5-bromophenoxy]acetic acid is sourced from PubChem (CID 167734862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).